pelargonic-acid_CONF342_gas

Title:	pelargonic-acid_CONF342_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379161
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H18O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
pelargonic-acid_CONF342_gas
O	-4.509566	-1.437606	-0.509161
O	-2.665585	-2.639841	-0.157899
C	1.064806	1.010958	0.746530
C	2.014869	0.270003	-0.187660
C	-0.384845	1.040857	0.269565
C	3.452146	0.197426	0.323454
C	-1.045637	-0.330938	0.201245
C	4.134601	1.542868	0.559529
C	-2.514485	-0.233832	-0.176121
C	4.208569	2.420342	-0.682271
C	-3.198819	-1.571455	-0.269737
H	1.108145	0.557762	1.743288
H	1.406176	2.042458	0.871808
H	1.660743	-0.752545	-0.341584
H	1.990918	0.741748	-1.175493
H	-0.961416	1.682847	0.943387
H	-0.433275	1.520997	-0.714270
H	3.467585	-0.375207	1.256105
H	4.047961	-0.378882	-0.391267
H	-0.947638	-0.832176	1.167986
H	-0.530738	-0.967108	-0.520481
H	5.146946	1.356365	0.927401
H	3.628015	2.086120	1.361880
H	-2.631058	0.272805	-1.140328
H	-3.061941	0.387125	0.539726
H	3.219599	2.720343	-1.031474
H	4.701174	1.898959	-1.505197
H	4.772275	3.332942	-0.487574
H	-4.897762	-2.320107	-0.570330

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C11	1.339140
O1	H29	0.966046
O2	C11	1.199289
C3	H12	1.095806
C3	C5	1.526394
C3	C4	1.524580
C3	H13	1.093719
C4	C6	1.527177
C4	H15	1.094957
C4	H14	1.093024
C5	H17	1.095815
C5	H16	1.094816
C5	C7	1.524183
C6	C8	1.526987
C6	H18	1.094525
C6	H19	1.094510
C7	C9	1.519654
C7	H20	1.093358
C7	H21	1.091202
C8	H23	1.093398
C8	C10	1.522333
C8	H22	1.093140
C9	H25	1.094410
C9	H24	1.095429
C9	C11	1.505428
C10	H28	1.090188
C10	H27	1.091653
C10	H26	1.090874

Total SCF energy

	Value	Units
Total Energy	-504.34246425	Eh
Nuclear Repulsion	612.85910402	Eh
Electronic Energy	-1117.20156826	Eh
One Electron Energy	-1898.60463265	Eh
Two Electron Energy	781.40306438	Eh
Potential Energy	-1006.32911276	Eh
Kinetic Energy	501.98664851	Eh
Virial Ratio	2.00469298
Dispersion correction	-0.009917905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.24709	-20.47368	-0.22659
y	12.10713	-11.54826	0.55886
z	0.89895	-0.93813	-0.03918
μ [Debye]			1.53607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34246425	Eh
Final Single Point Energy	-504.35238215
Nuclear Repulsion	612.85910402	Eh
Dispersion correction	-0.009917905	Eh

Report data

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